(1R,2S,5R,6S,9E,12S)-6-hydroxy-1,5,9-trimethyl-12-propan-2-yl-15,16-dioxatricyclo[10.2.1.12,5]hexadec-9-en-8-one
PubChem CID: 122196285
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3634664 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,5R,6S,9E,12S)-6-hydroxy-1,5,9-trimethyl-12-propan-2-yl-15,16-dioxatricyclo[10.2.1.12,5]hexadec-9-en-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WUZGXABGCGIHCY-RWKKOLHOSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.927 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.109 |
| Compound Name | (1R,2S,5R,6S,9E,12S)-6-hydroxy-1,5,9-trimethyl-12-propan-2-yl-15,16-dioxatricyclo[10.2.1.12,5]hexadec-9-en-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5989264 |
| Inchi | InChI=1S/C20H32O4/c1-13(2)20-9-6-14(3)15(21)12-16(22)18(4)8-7-17(23-18)19(5,24-20)10-11-20/h6,13,16-17,22H,7-12H2,1-5H3/b14-6+/t16-,17-,18+,19+,20+/m0/s1 |
| Smiles | C/C/1=C\C[C@@]2(CC[C@@](O2)([C@@H]3CC[C@@](O3)([C@H](CC1=O)O)C)C)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all